6-Phenylhexanoic Acid - ≥98%(GC) , CAS No.5581-75-9

CAS: 5581-75-9 Cat. No.: P160209 Molecular Weight: 192.26 EC Number: 622-564-2 PubChem CID: 79695

GRADE & PURITY ≥98%(GC)

Synonyms

AKOS009158917 | EN300-109238 | 43U2R7T4EC | phenyl hexanoic acid | SCHEMBL503837 | STR08043 | SY048331 | UNII-43U2R7T4EC | 6-Phenylcaproic acid | BCP24350 | HEXANOIC ACID, 6-PHENYL- | NSC 66179 | P1108 | DTXSID90204398 | 6-Phenylhexanoic acid, 98% | FT-06

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

6-Phenylhexanoic acid is an arylalkanoic acid.
6-Phenylhexanoic acid was employed as a model compound to investigate the effects of chromophore orientation and molecular conformation on surface-enhanced Raman scattering based on metal nanostructures.It was also employed as a substrate to study the stoichiometry of side chain metabolism or complete mineralization of surrogate napthenic acids under methanogenic conditions.

Specifications

Synonyms

AKOS009158917 | EN300-109238 | 43U2R7T4EC | phenyl hexanoic acid | SCHEMBL503837 | STR08043 | SY048331 | UNII-43U2R7T4EC | 6-Phenylcaproic acid | BCP24350 | HEXANOIC ACID, 6-PHENYL- | NSC 66179 | P1108 | DTXSID90204398 | 6-Phenylhexanoic acid, 98% | FT-06

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504755405
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755405
• Canonical Smiles: C1=CC=C(C=C1)CCCCCC(=O)O
• IUPAC Name: 6-phenylhexanoic acid
• InChIKey: JTXZPQIXIXYMDY-UHFFFAOYSA-N
• INCHI: 1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)
• Isomeric SMILES: C1=CC=C(C=C1)CCCCCC(=O)O
• WGK Germany: 3
• PubChem CID: 79695
• Molecular Weight: 192.26
• Reaxy-Rn: 1950106

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Benzene and substituted derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Medium-chain fatty acid - Benzenoid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Heat sensitive;Air sensitive
• Refractive Index: n20/D 1.51
• Flash Point(°F): 230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 201-202 °C/24 mmHg
• Melt Point(°C): 17-19℃
• Molecular Weight: 192.250 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 192.115 Da
• Monoisotopic Mass: 192.115 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 160.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1